@MOLECULE 119058007 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 -0.3222 0.7019 -0.4634 O.2 1 noname -0.2744 2 N1 -1.9969 -4.5456 1.6347 N.3 1 noname -0.2998 3 N2 -1.9393 -0.5432 0.6198 N.3 1 noname -0.1309 4 C1 -2.2811 -1.5573 1.6732 C.3 1 noname 0.0274 5 C2 -3.4866 -2.5633 1.3966 C.3 1 noname -0.0148 6 C3 -1.0937 -3.7730 2.5596 C.3 1 noname 0.0083 7 C4 -1.1081 -2.2172 2.4745 C.3 1 noname -0.0209 8 C5 -3.0069 -3.8701 0.7934 C.3 1 noname 0.0026 9 C6 -1.3617 -5.5774 0.7769 C.3 1 noname 0.0026 10 C7 -4.5841 -2.1824 0.3905 C.3 1 noname -0.0598 11 C8 -1.3841 -4.2440 3.9965 C.3 1 noname -0.0495 12 C9 -0.4405 -5.0748 -0.3659 C.3 1 noname 0.0131 13 C10 -2.9576 0.3640 0.2680 C.2 1 noname -0.0207 14 C11 -0.7338 -0.4350 -0.1006 C.2 1 noname 0.1335 15 C12 0.3810 -6.0171 -1.1422 C.2 1 noname -0.0570 16 C13 -0.0309 -1.5951 -0.6880 C.3 1 noname 0.0189 17 C14 -3.1847 0.6617 -1.1025 C.2 1 noname -0.0346 18 C15 -3.8924 0.9024 1.2042 C.2 1 noname -0.0346 19 C16 1.1453 -2.1652 0.1139 C.3 1 noname -0.0571 20 C17 1.3507 -5.4846 -2.0200 C.2 1 noname -0.0637 21 C18 0.2370 -7.4124 -1.0423 C.2 1 noname -0.0637 22 C19 -4.2820 1.4240 -1.5222 C.2 1 noname -0.0539 23 C20 -5.0206 1.6200 0.7776 C.2 1 noname -0.0539 24 C21 -5.2097 1.8981 -0.5840 C.2 1 noname -0.0613 25 C22 2.1053 -6.3436 -2.8306 C.2 1 noname -0.0630 26 C23 0.9845 -8.2608 -1.8612 C.2 1 noname -0.0630 27 C24 1.9123 -7.7295 -2.7658 C.2 1 noname -0.0684 28 H1 -2.6596 -0.9858 2.5150 H 1 noname 0.0480 29 H2 -3.9967 -2.8347 2.3288 H 1 noname 0.0329 30 H3 -0.0475 -4.0168 2.4034 H 1 noname 0.0464 31 H4 -1.0740 -1.7980 3.4801 H 1 noname 0.0299 32 H5 -0.1940 -1.8392 2.0165 H 1 noname 0.0299 33 H6 -3.8576 -4.5348 0.6427 H 1 noname 0.0434 34 H7 -2.5298 -3.6531 -0.1624 H 1 noname 0.0434 35 H8 -2.1308 -6.2298 0.3634 H 1 noname 0.0434 36 H9 -0.6933 -6.1723 1.3993 H 1 noname 0.0434 37 H10 -5.3186 -2.9857 0.3327 H 1 noname 0.0234 38 H11 -5.0739 -1.2651 0.7172 H 1 noname 0.0234 39 H12 -4.1383 -2.0263 -0.5918 H 1 noname 0.0234 40 H13 -0.7442 -3.7020 4.6928 H 1 noname 0.0246 41 H14 -2.4293 -4.0508 4.2379 H 1 noname 0.0246 42 H15 -1.1843 -5.3126 4.0760 H 1 noname 0.0246 43 H16 -1.0157 -4.4477 -1.0471 H 1 noname 0.0329 44 H17 0.2869 -4.3876 0.0662 H 1 noname 0.0329 45 H18 -0.7490 -2.3889 -0.8938 H 1 noname 0.0358 46 H19 0.4336 -1.2474 -1.6107 H 1 noname 0.0358 47 H20 -2.5488 0.3100 -1.8187 H 1 noname 0.0639 48 H21 -3.8080 0.7742 2.2106 H 1 noname 0.0639 49 H22 1.5751 -3.0110 -0.4228 H 1 noname 0.0235 50 H23 0.7926 -2.4961 1.0908 H 1 noname 0.0235 51 H24 1.9043 -1.3938 0.2439 H 1 noname 0.0235 52 H25 1.5191 -4.4775 -2.0731 H 1 noname 0.0625 53 H26 -0.4174 -7.8170 -0.3738 H 1 noname 0.0625 54 H27 -4.4025 1.6213 -2.5127 H 1 noname 0.0623 55 H28 -5.7031 1.9495 1.4594 H 1 noname 0.0623 56 H29 -6.0342 2.4147 -0.9007 H 1 noname 0.0622 57 H30 2.7811 -5.9529 -3.4735 H 1 noname 0.0622 58 H31 0.8433 -9.2614 -1.8122 H 1 noname 0.0622 59 H32 2.4272 -8.3433 -3.3827 H 1 noname 0.0622 @BOND 1 1 14 2 2 2 6 1 3 2 8 1 4 2 9 1 5 4 3 1 6 3 13 1 7 3 14 1 8 4 5 1 9 4 7 1 10 4 28 1 11 5 8 1 12 5 10 1 13 5 29 1 14 6 7 1 15 6 11 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 33 1 20 8 34 1 21 9 12 1 22 9 35 1 23 9 36 1 24 10 37 1 25 10 38 1 26 10 39 1 27 11 40 1 28 11 41 1 29 11 42 1 30 12 15 1 31 12 43 1 32 12 44 1 33 13 17 2 34 13 18 1 35 14 16 1 36 15 20 2 37 15 21 1 38 16 19 1 39 16 45 1 40 16 46 1 41 17 22 1 42 17 47 1 43 18 23 2 44 18 48 1 45 19 49 1 46 19 50 1 47 19 51 1 48 20 25 1 49 20 52 1 50 21 26 2 51 21 53 1 52 22 24 2 53 22 54 1 54 23 24 1 55 23 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1